@MOLECULE 76957956 50 50 1 SMALL USER_CHARGES @ATOM 1 Cl1 -1.2558 3.5601 -0.4717 Cl 1 noname -0.0835 2 O1 2.7268 -0.6631 0.4187 O.3 1 noname -0.2587 3 O2 -1.5140 -1.4938 -0.1975 O.2 1 noname -0.2940 4 O3 2.9223 -0.4171 -2.9337 O.2 1 noname -0.2899 5 N1 2.5254 -4.6883 2.4857 N.3 1 noname -0.3025 6 N2 0.0341 -2.7128 0.4062 N.3 1 noname -0.0752 7 N3 1.6820 3.9048 0.0536 N.3 1 noname -0.1414 8 C1 1.1884 -4.0890 2.1175 C.3 1 noname 0.0112 9 C2 1.2153 -3.3724 0.7957 C.3 1 noname 0.0158 10 C3 2.4399 -5.2936 3.8485 C.3 1 noname -0.0046 11 C4 3.1489 -5.6000 1.4387 C.3 1 noname -0.0046 12 C5 2.0109 -4.3321 4.9828 C.3 1 noname -0.0524 13 C6 4.5430 -6.2152 1.7469 C.3 1 noname -0.0524 14 C7 0.3208 -0.1140 0.1506 C.2 1 noname -0.0091 15 C8 -0.3190 -1.4329 0.1455 C.2 1 noname 0.0171 16 C9 1.6985 0.2292 0.3093 C.2 1 noname 0.0397 17 C10 3.6206 -0.8905 -0.6995 C.3 1 noname 0.1193 18 C11 -0.5349 0.9945 -0.1211 C.2 1 noname 0.0200 19 C12 2.1372 1.5795 0.3378 C.2 1 noname -0.0167 20 C13 1.2388 2.6345 0.0723 C.2 1 noname 0.0215 21 C14 -0.1043 2.3331 -0.1651 C.2 1 noname -0.0235 22 C15 4.7074 -1.9020 -0.2368 C.3 1 noname -0.0310 23 C16 2.9333 -1.2324 -1.9916 C.2 1 noname 0.1514 24 C17 2.1783 -2.4691 -2.2374 C.3 1 noname -0.0030 25 H1 0.4088 -4.8468 2.1311 H 1 noname 0.0443 26 H2 0.8917 -3.3160 2.8098 H 1 noname 0.0443 27 H3 1.3281 -4.1422 0.0571 H 1 noname 0.0446 28 H4 2.0832 -2.7674 0.8072 H 1 noname 0.0446 29 H5 1.7577 -6.1416 3.8014 H 1 noname 0.0427 30 H6 3.4113 -5.6684 4.1638 H 1 noname 0.0427 31 H7 2.4707 -6.4140 1.2082 H 1 noname 0.0427 32 H8 3.2996 -5.0617 0.5014 H 1 noname 0.0427 33 H9 -0.6907 -3.3348 0.2878 H 1 noname 0.1313 34 H10 4.8961 -6.8152 0.9069 H 1 noname 0.0243 35 H11 2.0462 -4.8588 5.9306 H 1 noname 0.0243 36 H12 1.0011 -3.9409 4.8698 H 1 noname 0.0243 37 H13 2.7021 -3.4960 5.0169 H 1 noname 0.0243 38 H14 4.5342 -6.8582 2.6243 H 1 noname 0.0243 39 H15 5.2711 -5.4290 1.9085 H 1 noname 0.0243 40 H16 4.1649 0.0398 -0.8563 H 1 noname 0.0688 41 H17 -1.5289 0.8320 -0.3003 H 1 noname 0.0647 42 H18 3.1168 1.8220 0.5092 H 1 noname 0.0667 43 H19 5.4121 -2.0823 -1.0464 H 1 noname 0.0261 44 H20 4.2732 -2.8603 0.0606 H 1 noname 0.0261 45 H21 5.2724 -1.5201 0.6229 H 1 noname 0.0261 46 H22 2.5225 -3.3144 -1.6257 H 1 noname 0.0311 47 H23 1.1194 -2.2918 -2.0492 H 1 noname 0.0311 48 H24 2.2321 -2.6991 -3.3015 H 1 noname 0.0311 49 H25 2.6338 3.9180 0.2403 H 1 noname 0.1243 50 H26 1.2130 4.4208 0.7279 H 1 noname 0.1243 @BOND 1 1 21 1 2 2 16 1 3 17 2 1 4 3 15 2 5 4 23 2 6 5 8 1 7 5 10 1 8 5 11 1 9 6 9 1 10 6 15 1 11 6 33 1 12 7 20 1 13 7 49 1 14 7 50 1 15 8 9 1 16 8 25 1 17 8 26 1 18 9 27 1 19 9 28 1 20 10 12 1 21 10 29 1 22 10 30 1 23 11 13 1 24 11 31 1 25 11 32 1 26 12 35 1 27 12 36 1 28 12 37 1 29 13 34 1 30 13 38 1 31 13 39 1 32 14 15 1 33 14 16 1 34 14 18 2 35 16 19 2 36 17 22 1 37 17 23 1 38 17 40 1 39 18 21 1 40 18 41 1 41 19 20 1 42 19 42 1 43 20 21 2 44 22 43 1 45 22 44 1 46 22 45 1 47 23 24 1 48 24 46 1 49 24 47 1 50 24 48 1 @SUBSTRUCTURE 1 noname 1